2,2-dimethoxy-6-methylheptan-3-one

C10H20O3 — CID 135051858

IUPAC2,2-dimethoxy-6-methylheptan-3-one
SMILESCOC(C)(OC)C(=O)CCC(C)C
InChIInChI=1S/C10H20O3/c1-8(2)6-7-9(11)10(3,12-4)13-5/h8H,6-7H2,1-5H3
InChIKeyXADLBHNEPNLBNV-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.00
Rot. Bonds6

About 2,2-dimethoxy-6-methylheptan-3-one

2,2-dimethoxy-6-methylheptan-3-one (PubChem CID 135051858) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,2-dimethoxy-6-methylheptan-3-one.

Molecular Properties

Compound Name2,2-dimethoxy-6-methylheptan-3-one
PubChem CID135051858
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2,2-dimethoxy-6-methylheptan-3-one
SMILESCOC(C)(OC)C(=O)CCC(C)C
InChIInChI=1S/C10H20O3/c1-8(2)6-7-9(11)10(3,12-4)13-5/h8H,6-7H2,1-5H3
InChIKeyXADLBHNEPNLBNV-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-6-methylheptan-3-one?
The IUPAC name of 2,2-dimethoxy-6-methylheptan-3-one (CID 135051858) is 2,2-dimethoxy-6-methylheptan-3-one.
What is the SMILES notation for 2,2-dimethoxy-6-methylheptan-3-one?
The canonical SMILES for 2,2-dimethoxy-6-methylheptan-3-one is COC(C)(OC)C(=O)CCC(C)C.
What is the InChIKey of 2,2-dimethoxy-6-methylheptan-3-one?
The InChIKey is XADLBHNEPNLBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-8(2)6-7-9(11)10(3,12-4)13-5/h8H,6-7H2,1-5H3.
What are the key properties of 2,2-dimethoxy-6-methylheptan-3-one?
2,2-dimethoxy-6-methylheptan-3-one has a molecular weight of 188.27 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-6-methylheptan-3-one is sourced from PubChem (CID 135051858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).